dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate

C84H163K2N9O19S2 — CID 158198586

About dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate

dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate (PubChem CID 158198586) has the molecular formula C84H163K2N9O19S2 and a molecular weight of 1745.60 g/mol. Its IUPAC name is dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate.

Molecular Properties

• Compound Name: dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate
• PubChem CID: 158198586
• Molecular Formula: C84H163K2N9O19S2
• Molecular Weight: 1745.60 g/mol
• Exact Mass: 1744.08
• IUPAC Name: dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C(=O)O)cs2)CC1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C38H58N4O9S.C28H35N5O7S.CH2O3.17CH4.2K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-34(48)40-29(24-33(39)47)31(45)21-26(2)15-16-28(44)23-35(49)42-38(19-20-38)32(46)22-27(43)17-18-36-41-30(25-52-36)37(50)51;1-3-4-5-22(36)30-17(12-21(29)35)20(34)10-15(2)6-7-19-25-16(28(8-9-28)32-26(25)38)11-24(37)33(19)13-23-31-18(14-41-23)27(39)40;2-1-4-3;;;;;;;;;;;;;;;;;;;;/h25-26,29H,3-24H2,1-2H3,(H2,39,47)(H,40,48)(H,42,49)(H,50,51);11,14-15,17H,3-10,12-13H2,1-2H3,(H2,29,35)(H,30,36)(H,32,38)(H,39,40);1,3H;17*1H4;;;/q;;;;;;;;;;;;;;;;;;;;2*+1;-1/p-1/t26-,29+;15-,17+;;;;;;;;;;;;;;;;;;;;;/m00...................../s1
• InChIKey: XKQGDHJRAIFGDQ-KRYDSWCJSA-M
• XLogP: 10.58
• TPSA: 459.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.60
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate?

The IUPAC name of dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate (CID 158198586) is dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate.

What is the SMILES notation for dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate?

The canonical SMILES for dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C(=O)O)cs2)CC1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate?

The InChIKey is XKQGDHJRAIFGDQ-KRYDSWCJSA-M. The full InChI is InChI=1S/C38H58N4O9S.C28H35N5O7S.CH2O3.17CH4.2K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-34(48)40-29(24-33(39)47)31(45)21-26(2)15-16-28(44)23-35(49)42-38(19-20-38)32(46)22-27(43)17-18-36-41-30(25-52-36)37(50)51;1-3-4-5-22(36)30-17(12-21(29)35)20(34)10-15(2)6-7-19-25-16(28(8-9-28)32-26(25)38)11-24(37)33(19)13-23-31-18(14-41-23)27(39)40;2-1-4-3;;;;;;;;;;;;;;;;;;;;/h25-26,29H,3-24H2,1-2H3,(H2,39,47)(H,40,48)(H,42,49)(H,50,51);11,14-15,17H,3-10,12-13H2,1-2H3,(H2,29,35)(H,30,36)(H,32,38)(H,39,40);1,3H;17*1H4;;;/q;;;;;;;;;;;;;;;;;;;;2*+1;-1/p-1/t26-,29+;15-,17+;;;;;;;;;;;;;;;;;;;;;/m00...................../s1.

What are the key properties of dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate?

dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate has a molecular weight of 1745.60 g/mol, XLogP of 10.58, 47 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid;2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazole-4-carboxylic acid;hydride;methane;oxido formate is sourced from PubChem (CID 158198586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).